N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 711143
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(noc1CN(C(=O)C1Oc2c(OC1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H19N3O4/c1-10(2)15-17-14(23-18-15)8-19(3)16(20)13-9-21-11-6-4-5-7-12(11)22-13/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: KEHSXDFUNPJWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.650882
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.195953
• LogD (pH = 7.4): 2.1959505
• Log P: 2.195953
• 摩尔折射率: 82.8424 cm^3
• 极化性: 31.587097 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.56
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4